Natural Product: ENC001045

NPs Basic Information

Download MOL File
Name
Ethyl 3-hydroxypentanoate
Molecular Formula C7H14O3
IUPAC Name*
ethyl 3-hydroxypentanoate
SMILES
CCC(CC(=O)OCC)O
InChI
InChI=1S/C7H14O3/c1-3-6(8)5-7(9)10-4-2/h6,8H,3-5H2,1-2H3
InChIKey
YESYELHMPYCIAQ-UHFFFAOYSA-N
Synonyms
Ethyl 3-hydroxypentanoate; 54074-85-0; Pentanoic acid, 3-hydroxy-, ethyl ester; 3-hydroxypentanoic acid ethyl ester; Ethyl3-hydroxypentanoate; ethyl 3-hydroxypentanate; Ethyl 3-hydroxypentanoate #; ETHYL 3-HYDROXYVALERATE; SCHEMBL1427228; DTXSID40311809; 3-Hydroxyvaleric acid ethyl ester; NSC245481; AKOS011683141; pentanoic acid,3-hydroxy-,ethyl ester; NSC-245481; DS-012140; D96332; EN300-224740; PENTANOIC ACID,3-HYDROXY-, ETHYL ESTER
CAS 54074-85-0
PubChem CID 316884
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Hydroxy acids and derivat
        • Subclass: Beta hydroxy acids and de
          • Direct Parent: Beta hydroxy acids and de

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 146.18 ALogp: 0.7
HBD: 1 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.604

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.29 MDCK Permeability: 0.00032679
Pgp-inhibitor: 0.001 Pgp-substrate: 0.079
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.087

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.9 Plasma Protein Binding (PPB): 11.78%
Volume Distribution (VD): 0.765 Fu: 75.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.26 CYP1A2-substrate: 0.313
CYP2C19-inhibitor: 0.082 CYP2C19-substrate: 0.83
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.155
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.16
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.368

ADMET: Excretion

Clearance (CL): 11.28 Half-life (T1/2): 0.883

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.026
Drug-inuced Liver Injury (DILI): 0.04 AMES Toxicity: 0.036
Rat Oral Acute Toxicity: 0.012 Maximum Recommended Daily Dose: 0.073
Skin Sensitization: 0.308 Carcinogencity: 0.131
Eye Corrosion: 0.907 Eye Irritation: 0.979
Respiratory Toxicity: 0.079
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000241 0.531 D0K3LW 0.333
ENC000224 0.517 D0Y3KG 0.300
ENC000226 0.516 D0G8SQ 0.293
ENC000371 0.471 D0ZK8H 0.278
ENC001313 0.434 D09CIQ 0.266
ENC001015 0.410 D00WUF 0.256
ENC005382 0.380 D02KBD 0.241
ENC000758 0.375 D02CKX 0.234
ENC000312 0.367 D0O5NK 0.232
ENC001138 0.361 D0G2KD 0.222
*Note: the compound similarity was calculated by RDKIT.